3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide

C13H17N3O3 — CID 119308763

IUPAC3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CCN
InChIInChI=1S/C13H17N3O3/c1-2-8-15(13(17)6-7-14)10-11-4-3-5-12(9-11)16(18)19/h2-5,9H,1,6-8,10,14H2
InChIKeyIWSIITPOKLPLMX-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.46
Rot. Bonds7

About 3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide

3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide (PubChem CID 119308763) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide
PubChem CID119308763
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CCN
InChIInChI=1S/C13H17N3O3/c1-2-8-15(13(17)6-7-14)10-11-4-3-5-12(9-11)16(18)19/h2-5,9H,1,6-8,10,14H2
InChIKeyIWSIITPOKLPLMX-UHFFFAOYSA-N
XLogP1.46
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(3-methylphenyl)methyl]-N-prop-2-enylpropanamide
CID 92930005
2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758126
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758128
2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid
CID 104541001
6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide
CID 71934368
2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
CID 111423236
N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 119308773
N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide
CID 86863476
methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
CID 71534557
N-[(3-nitrophenyl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-N-prop-2-enylfuran-2-carboxamide
CID 86863451
2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide?
The IUPAC name of 3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide (CID 119308763) is 3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide?
The canonical SMILES for 3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide is C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CCN.
What is the InChIKey of 3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide?
The InChIKey is IWSIITPOKLPLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-8-15(13(17)6-7-14)10-11-4-3-5-12(9-11)16(18)19/h2-5,9H,1,6-8,10,14H2.
What are the key properties of 3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide?
3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide has a molecular weight of 263.30 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 119308763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).